| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277457
Max Phase: Preclinical
Molecular Formula: C15H13N3O
Molecular Weight: 251.29
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-c2cccc3c(C(N)=O)cnn23)c1
Standard InChI: InChI=1S/C15H13N3O/c1-10-4-2-5-11(8-10)13-6-3-7-14-12(15(16)19)9-17-18(13)14/h2-9H,1H3,(H2,16,19)
Standard InChI Key: ARGABNXFFJRQDC-UHFFFAOYSA-N
Associated Targets(Human)
Toll-like receptor 8 1853 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 251.29 | Molecular Weight (Monoisotopic): 251.1059 | AlogP: 2.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 60.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: 0.83 | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -1.59 |
References
| 1. Talukdar A, Ganguly D, Roy S, Das N, Sarkar D.. (2021) Structural Evolution and Translational Potential for Agonists and Antagonists of Endosomal Toll-like Receptors., 64 (12.0): [PMID:34107682] [10.1021/acs.jmedchem.1c00300] |
Source
Source(1):